[CP2K:441] "Missing critical ForceField parameters!" ... but which ones?

Teodoro Laino teodor... at gmail.com
Mon Dec 3 22:55:40 CET 2007


Ok Guillaume, here is the solution to your problem.

Have no idea why you don't see the list.. anyway when I run your  
input file I get this list:

  FORCEFIELD| Missing Spline_Non_Bond_En( NH3,   C)

This means that either for atom type NH3 or C LJ parameters are not  
defined..
How is it possible?

I had a look into your

par_all22_prot_lipid.inp

file, looking specifically for the NONBONDED section.. This is what I  
find:

------------------------------
NONBONDED !nbxmod  5 atom cdiel shift vatom vdistance vswitch -
!cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
                 !adm jr., 5/08/91, suggested cutoff scheme
C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
                 ! NMA pure solvent, adm jr., 3/3/93
CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
                 ! benzene (JES)
-------------------------------

On the line containing NONBONDED there's at the end the continuation  
sign "-"
so it's expecting the next line to be again parameters defining  
NONBONDED.
BUT, the next line is a comment (starts with !) so this means that  
the further useful line
(i.e. the one containing the C type LJ) is read and digested as  
parameters controlling
the nonbonded.

Now.. If I remember properly that "!" sign is there because of CPMD  
(I guess Axel told me already something like that)..
It should absolutely not to be CHARMM standard...

Anyway to run your input please restore the CHARMM notation deleting  
the "!". Specifically change into this lines:

------------------------------
NONBONDED !nbxmod  5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
                 !adm jr., 5/08/91, suggested cutoff scheme
C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
                 ! NMA pure solvent, adm jr., 3/3/93
CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
                 ! benzene (JES)
-------------------------------

and it works..

Cheers,
Teo

On 3 Dec 2007, at 20:53, Guillaume wrote:

>
> Hello,
>
> I get this message from subroutine "force_field_pack":
>
> *** Missing critical ForceField parameters! Abort.. ***
>
> How do I get to find which parameters are missing?  What's a little
> surprising is that the PSF file I'm reading was working fine a few
> months ago (with an older version of CP2K).  I've tried adding
> &FORCE_EVAL &MM &PRINT &FF_INFO, but it doesn't print anything before
> the crash.
>
> Thanks.
> Guillaume
>
> >




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